CAS RN: 196952-93-9
2,3-Butadien-1-one,1-(2-fluorophenyl)-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260622 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS196952-93-9
- Purity/Analytical Methods: >99.0%
196952-93-9 / 1-(2-fluorophenyl)buta-2,3-dien-1-one
Basic Information
CAS
196952-93-9
Multi CAS
No
Molecular Formula
C10H7FO
Molecular Weight
162.160000
Exact Mass
162.048093
SMILES
C=C=CC(=O)C1=CC=CC=C1F
InChI
InChI=1S/C10H7FO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h3-7H,1H2
InChIKey
AHYFLIMGQJUZOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
44.44
TPSA
17.07
LogP / Solubility
WLOGP
2.35
MLOGP
2.06
XLogP3
1.9
Consensus LogP
2.1
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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